GENERAL INFO

Title: 000090566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.779025697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7371 -0.6985 -2.1142 2.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2566 -67.0117 -80.8535 1.7067 5.3603 0.6424

JOB |

Energies

Energy Value Units
SCF Done: -569.778967867 Eh
Zero-point correction 0.240688 Eh
Thermal correction to Energy 0.253955 Eh
Thermal correction to Enthalpy 0.254899 Eh
Thermal correction to Gibbs Free Energy 0.199488 Eh
Sum of electronic and zero-point Energies -569.538280 Eh
Sum of electronic and thermal Energies -569.525013 Eh
Sum of electronic and thermal Enthalpies -569.524069 Eh
Sum of electronic and thermal Free Energies -569.579480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6717 0.2977 -2.2271 2.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8850 -67.7735 -80.7161 0.7862 -5.2659 -2.9658

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